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ENAMINE-ZINC05258413

 MMsINC code: MMs01602946
Type: Neutral
Formula: C16H12N3O2S+
SMILES:   s1cc[n+]2c/3c(CC\C\3=C/c3ccc([N+](=O)[O-])cc3)cnc12
InChI:   InChI=1/C16H12N3O2S/c20-19(21)14-5-1-11(2-6-14)9-12-3-4-13-10-17-16-18(15(12)13)7-8-22-16/h1-2,5-10H,3-4H2/q+1/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -4.95402  SlogP: 3.27677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359184  Sterimol/B1: 2.154  Sterimol/B2: 3.52759  Sterimol/B3: 4.10594
  Sterimol/B4: 6.17631  Sterimol/L: 15.6611 
 
 Surface and Volume Properties
  Accessible surface: 508.796  Positive charged surface: 246.134  Negative charged surface: 262.662  Volume: 271.5
  Hydrophobic surface: 392.741  Hydrophilic surface: 116.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.